REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ww4_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.024 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 T N 1.508 116.080 114.554 0.029 0.000 3.999 3 T HA 0.441 4.791 4.350 -0.000 0.000 0.222 3 T C -0.279 174.442 174.700 0.035 0.000 0.996 3 T CA 0.021 62.138 62.100 0.028 0.000 1.598 3 T CB -0.079 68.802 68.868 0.022 0.000 0.762 3 T HN 0.351 nan 8.240 nan 0.000 0.632 4 S N 1.655 117.382 115.700 0.045 0.000 2.596 4 S HA 0.750 5.220 4.470 -0.000 0.000 0.260 4 S C 0.451 175.084 174.600 0.055 0.000 1.336 4 S CA -0.353 57.883 58.200 0.060 0.000 0.993 4 S CB 0.915 64.163 63.200 0.081 0.000 0.923 4 S HN 0.954 nan 8.310 nan 0.000 0.567 5 A N 0.763 123.620 122.820 0.061 0.000 2.449 5 A HA 0.672 4.992 4.320 -0.000 0.000 0.302 5 A C -1.170 176.423 177.584 0.016 0.000 1.048 5 A CA -0.644 51.413 52.037 0.033 0.000 0.708 5 A CB 1.249 20.259 19.000 0.017 0.000 1.274 5 A HN 0.548 nan 8.150 nan 0.000 0.410 6 V N 3.318 123.215 119.914 -0.027 0.000 2.384 6 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 6 V C -0.499 175.495 176.094 -0.168 0.000 1.020 6 V CA -0.778 61.450 62.300 -0.120 0.000 0.850 6 V CB 1.354 33.127 31.823 -0.083 0.000 0.987 6 V HN 0.841 nan 8.190 nan 0.000 0.436 7 N N 4.710 123.274 118.700 -0.227 0.000 2.314 7 N HA 0.637 5.377 4.740 -0.000 0.000 0.294 7 N C -1.084 174.160 175.510 -0.444 0.000 1.029 7 N CA -0.383 52.473 53.050 -0.324 0.000 0.845 7 N CB 2.815 41.170 38.487 -0.221 0.000 1.321 7 N HN 0.512 nan 8.380 nan 0.000 0.481 8 I N 2.519 122.739 120.570 -0.584 0.000 2.406 8 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 8 I C -1.046 174.724 176.117 -0.579 0.000 0.999 8 I CA -0.705 60.342 61.300 -0.422 0.000 1.124 8 I CB 0.910 38.765 38.000 -0.242 0.000 1.289 8 I HN 0.337 nan 8.210 nan 0.000 0.441 9 Y N 3.822 124.099 120.300 -0.038 0.000 2.462 9 Y HA 0.432 4.983 4.550 0.000 0.000 0.346 9 Y C -0.079 175.833 175.900 0.020 0.000 0.976 9 Y CA -1.072 57.023 58.100 -0.007 0.000 1.044 9 Y CB 1.523 39.983 38.460 -0.000 0.000 1.230 9 Y HN 0.421 nan 8.280 nan 0.000 0.455 10 N N 3.223 122.031 118.700 0.180 0.000 2.437 10 N HA 0.440 5.180 4.740 -0.000 0.000 0.259 10 N C -1.201 174.403 175.510 0.158 0.000 0.983 10 N CA -0.263 52.867 53.050 0.133 0.000 0.937 10 N CB 1.351 39.887 38.487 0.082 0.000 1.122 10 N HN 0.592 nan 8.380 nan 0.000 0.499 11 I N 1.459 122.135 120.570 0.177 0.000 2.359 11 I HA 0.168 4.337 4.170 -0.000 0.000 0.284 11 I C 0.407 176.681 176.117 0.263 0.000 1.018 11 I CA -0.416 61.007 61.300 0.205 0.000 1.173 11 I CB 1.074 39.217 38.000 0.237 0.000 1.326 11 I HN 0.152 nan 8.210 nan 0.000 0.462 12 S N 4.352 120.165 115.700 0.188 0.000 2.565 12 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 12 S C 0.542 175.201 174.600 0.098 0.000 1.326 12 S CA -0.686 57.609 58.200 0.158 0.000 1.045 12 S CB 1.223 64.469 63.200 0.076 0.000 0.918 12 S HN 0.713 nan 8.310 nan 0.000 0.505 13 A N 1.953 124.740 122.820 -0.055 0.000 2.565 13 A HA 0.454 4.774 4.320 -0.000 0.000 0.237 13 A C 1.532 178.950 177.584 -0.276 0.000 1.053 13 A CA 0.430 52.136 52.037 -0.552 0.000 0.755 13 A CB -0.994 17.679 19.000 -0.545 0.000 0.980 13 A HN 1.783 nan 8.150 nan 0.000 0.506 14 G N 0.460 109.090 108.800 -0.284 0.000 2.199 14 G HA2 0.154 4.114 3.960 -0.000 0.000 0.254 14 G HA3 0.154 4.114 3.960 -0.000 0.000 0.254 14 G C 0.547 175.416 174.900 -0.053 0.000 0.982 14 G CA 0.688 45.711 45.100 -0.128 0.000 0.632 14 G HN 2.182 nan 8.290 nan 0.000 0.529 15 A N -0.713 122.091 122.820 -0.027 0.000 2.248 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.316 15 A C 0.364 177.970 177.584 0.037 0.000 1.101 15 A CA 0.515 52.563 52.037 0.019 0.000 0.875 15 A CB 1.654 20.680 19.000 0.043 0.000 1.207 15 A HN 1.548 nan 8.150 nan 0.000 0.504 16 S N -0.765 114.951 115.700 0.028 0.000 2.619 16 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 16 S C -0.965 173.636 174.600 0.002 0.000 1.150 16 S CA -0.226 57.981 58.200 0.012 0.000 0.978 16 S CB 0.827 64.023 63.200 -0.007 0.000 1.041 16 S HN 1.743 nan 8.310 nan 0.000 0.485 17 V N 1.642 121.544 119.914 -0.020 0.000 2.667 17 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 17 V C -0.622 175.410 176.094 -0.102 0.000 1.048 17 V CA -0.828 61.446 62.300 -0.045 0.000 0.928 17 V CB 1.769 33.559 31.823 -0.056 0.000 1.004 17 V HN 0.761 nan 8.190 nan 0.000 0.444 18 D N 4.097 124.459 120.400 -0.064 0.000 2.280 18 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 18 D C 0.019 176.266 176.300 -0.089 0.000 1.129 18 D CA 0.000 53.961 54.000 -0.064 0.000 0.848 18 D CB 1.963 42.756 40.800 -0.013 0.000 1.107 18 D HN 0.544 nan 8.370 nan 0.000 0.471 19 L N 1.629 122.760 121.223 -0.154 0.000 2.453 19 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 19 L C 1.628 178.542 176.870 0.075 0.000 1.182 19 L CA -0.353 54.403 54.840 -0.140 0.000 0.858 19 L CB 0.663 42.635 42.059 -0.146 0.000 1.120 19 L HN 0.442 nan 8.230 nan 0.000 0.474 20 A N 3.134 126.097 122.820 0.240 0.000 2.167 20 A HA 0.365 4.685 4.320 -0.000 0.000 0.214 20 A C 0.922 178.565 177.584 0.097 0.000 1.151 20 A CA 1.059 53.185 52.037 0.149 0.000 0.735 20 A CB -0.103 18.978 19.000 0.136 0.000 0.802 20 A HN 0.752 nan 8.150 nan 0.000 0.467 21 A N 0.528 123.413 122.820 0.109 0.000 2.429 21 A HA 0.634 4.954 4.320 -0.000 0.000 0.289 21 A C -3.116 174.499 177.584 0.053 0.000 1.043 21 A CA -1.507 50.571 52.037 0.068 0.000 0.722 21 A CB 1.105 20.143 19.000 0.064 0.000 1.243 21 A HN 0.086 nan 8.150 nan 0.000 0.415 22 P HA 0.260 nan 4.420 nan 0.000 0.271 22 P C -0.359 176.962 177.300 0.036 0.000 1.218 22 P CA 0.016 63.132 63.100 0.028 0.000 0.780 22 P CB 1.140 32.857 31.700 0.029 0.000 0.901 23 V N 3.086 123.021 119.914 0.034 0.000 2.385 23 V HA 0.248 4.368 4.120 -0.000 0.000 0.269 23 V C 1.084 177.225 176.094 0.077 0.000 1.043 23 V CA 0.379 62.709 62.300 0.050 0.000 0.906 23 V CB 0.540 32.385 31.823 0.036 0.000 0.995 23 V HN 0.715 nan 8.190 nan 0.000 0.467 24 T N 3.041 117.639 114.554 0.074 0.000 2.804 24 T HA 0.337 4.687 4.350 -0.000 0.000 0.272 24 T C 0.248 174.992 174.700 0.074 0.000 0.986 24 T CA -0.349 61.795 62.100 0.073 0.000 0.999 24 T CB 1.575 70.477 68.868 0.056 0.000 1.307 24 T HN 0.618 nan 8.240 nan 0.000 0.586 25 T N 1.521 116.109 114.554 0.056 0.000 2.866 25 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 25 T C 1.335 176.082 174.700 0.078 0.000 1.005 25 T CA 1.305 63.438 62.100 0.054 0.000 1.162 25 T CB -0.210 68.681 68.868 0.039 0.000 0.968 25 T HN 1.166 nan 8.240 nan 0.000 0.530 26 G N 3.489 112.353 108.800 0.106 0.000 2.234 26 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 26 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 26 G C -0.015 174.967 174.900 0.136 0.000 0.997 26 G CA -0.149 45.030 45.100 0.132 0.000 0.623 26 G HN 0.668 nan 8.290 nan 0.000 0.514 27 D N 0.390 120.858 120.400 0.113 0.000 2.383 27 D HA 0.663 5.303 4.640 -0.000 0.000 0.248 27 D C 0.881 177.235 176.300 0.089 0.000 1.170 27 D CA 0.213 54.278 54.000 0.108 0.000 0.977 27 D CB 1.235 42.088 40.800 0.088 0.000 1.120 27 D HN 0.394 nan 8.370 nan 0.000 0.481 28 I N -0.379 120.236 120.570 0.074 0.000 2.892 28 I HA 0.440 4.610 4.170 -0.000 0.000 0.306 28 I C -0.729 175.355 176.117 -0.056 0.000 1.078 28 I CA -1.033 60.238 61.300 -0.047 0.000 1.032 28 I CB 2.416 40.368 38.000 -0.081 0.000 1.229 28 I HN -0.101 nan 8.210 nan 0.000 0.435 29 V N 2.391 122.180 119.914 -0.210 0.000 2.668 29 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 29 V C -0.611 175.206 176.094 -0.462 0.000 1.071 29 V CA -0.375 61.731 62.300 -0.323 0.000 0.894 29 V CB 2.091 33.695 31.823 -0.366 0.000 1.008 29 V HN 0.794 nan 8.190 nan 0.000 0.425 30 T N 4.941 119.192 114.554 -0.505 0.000 2.863 30 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 30 T C -1.029 173.222 174.700 -0.748 0.000 1.009 30 T CA -0.230 61.526 62.100 -0.574 0.000 0.989 30 T CB 1.134 69.706 68.868 -0.493 0.000 1.004 30 T HN 0.283 nan 8.240 nan 0.000 0.455 31 F N 2.388 122.080 119.950 -0.431 0.000 2.427 31 F HA 0.617 5.144 4.527 -0.000 0.000 0.346 31 F C -0.436 175.040 175.800 -0.540 0.000 1.120 31 F CA -1.177 56.606 58.000 -0.361 0.000 1.033 31 F CB 0.914 39.756 39.000 -0.263 0.000 1.126 31 F HN 0.436 nan 8.300 nan 0.000 0.462 32 F N 1.565 121.486 119.950 -0.050 0.000 2.444 32 F HA 0.477 5.004 4.527 0.000 0.000 0.342 32 F C 0.291 175.932 175.800 -0.265 0.000 1.121 32 F CA -0.633 57.282 58.000 -0.141 0.000 0.997 32 F CB 1.963 40.909 39.000 -0.088 0.000 1.130 32 F HN 0.281 nan 8.300 nan 0.000 0.454 33 S N 0.910 116.479 115.700 -0.218 0.000 2.478 33 S HA 0.351 4.821 4.470 -0.000 0.000 0.312 33 S C 0.394 174.912 174.600 -0.137 0.000 1.094 33 S CA -0.590 57.397 58.200 -0.355 0.000 1.081 33 S CB 0.906 63.555 63.200 -0.918 0.000 1.007 33 S HN 0.661 nan 8.310 nan 0.000 0.475 34 S N 2.956 118.614 115.700 -0.071 0.000 2.660 34 S HA 0.620 5.090 4.470 -0.000 0.000 0.227 34 S C 0.326 174.913 174.600 -0.022 0.000 0.948 34 S CA -0.076 58.106 58.200 -0.031 0.000 0.948 34 S CB -0.137 63.052 63.200 -0.019 0.000 0.779 34 S HN 1.004 nan 8.310 nan 0.000 0.487 35 A N 0.448 123.250 122.820 -0.030 0.000 2.612 35 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 35 A C -1.872 175.710 177.584 -0.003 0.000 1.075 35 A CA -0.762 51.271 52.037 -0.008 0.000 0.680 35 A CB 1.382 20.390 19.000 0.013 0.000 1.279 35 A HN 0.557 nan 8.150 nan 0.000 0.411 36 L N 1.037 122.239 121.223 -0.034 0.000 2.528 36 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 36 L C -1.463 175.340 176.870 -0.112 0.000 0.961 36 L CA -0.144 54.634 54.840 -0.104 0.000 0.866 36 L CB 1.596 43.551 42.059 -0.173 0.000 1.248 36 L HN 0.722 nan 8.230 nan 0.000 0.404 37 N N 6.494 125.110 118.700 -0.141 0.000 2.682 37 N HA 0.296 5.036 4.740 -0.000 0.000 0.252 37 N C 0.111 175.541 175.510 -0.133 0.000 1.081 37 N CA -0.627 52.359 53.050 -0.107 0.000 0.844 37 N CB 1.234 39.677 38.487 -0.073 0.000 1.167 37 N HN 0.431 nan 8.380 nan 0.000 0.523 38 L N 0.676 121.833 121.223 -0.110 0.000 2.554 38 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 38 L C 1.264 178.109 176.870 -0.041 0.000 1.137 38 L CA 1.010 55.803 54.840 -0.080 0.000 0.863 38 L CB -1.050 40.984 42.059 -0.042 0.000 0.985 38 L HN 0.485 nan 8.230 nan 0.000 0.451 39 S N -2.019 113.657 115.700 -0.039 0.000 2.499 39 S HA 0.494 4.964 4.470 -0.000 0.000 0.238 39 S C 1.160 175.742 174.600 -0.029 0.000 1.205 39 S CA 0.053 58.239 58.200 -0.024 0.000 1.203 39 S CB 0.767 63.958 63.200 -0.015 0.000 0.954 39 S HN 0.128 nan 8.310 nan 0.000 0.484 40 A N 1.507 124.303 122.820 -0.040 0.000 1.861 40 A HA 0.727 5.047 4.320 -0.000 0.000 0.212 40 A C 1.396 178.962 177.584 -0.030 0.000 1.199 40 A CA 0.924 52.937 52.037 -0.040 0.000 0.613 40 A CB -0.647 18.318 19.000 -0.058 0.000 0.846 40 A HN 1.485 nan 8.150 nan 0.000 0.446 41 G N -2.730 106.052 108.800 -0.030 0.000 2.368 41 G HA2 0.553 4.513 3.960 -0.000 0.000 0.269 41 G HA3 0.553 4.513 3.960 -0.000 0.000 0.269 41 G C -0.760 174.127 174.900 -0.021 0.000 1.291 41 G CA -0.093 44.993 45.100 -0.022 0.000 0.903 41 G HN 1.215 nan 8.290 nan 0.000 0.483 42 A N -0.815 121.995 122.820 -0.018 0.000 2.303 42 A HA 0.874 5.194 4.320 -0.000 0.000 0.317 42 A C 0.583 178.156 177.584 -0.018 0.000 1.149 42 A CA 0.463 52.490 52.037 -0.016 0.000 0.822 42 A CB 1.046 20.039 19.000 -0.012 0.000 1.131 42 A HN 2.116 nan 8.150 nan 0.000 0.493 43 G N -0.202 108.588 108.800 -0.017 0.000 2.389 43 G HA2 0.486 4.446 3.960 -0.000 0.000 0.328 43 G HA3 0.486 4.446 3.960 -0.000 0.000 0.328 43 G C -0.133 174.760 174.900 -0.013 0.000 1.133 43 G CA -0.281 44.809 45.100 -0.017 0.000 0.891 43 G HN 0.661 nan 8.290 nan 0.000 0.485 44 S N 2.035 117.729 115.700 -0.009 0.000 2.694 44 S HA 0.249 4.719 4.470 -0.000 0.000 0.211 44 S C -1.151 173.450 174.600 0.002 0.000 1.328 44 S CA -0.731 57.466 58.200 -0.005 0.000 1.236 44 S CB 0.906 64.103 63.200 -0.004 0.000 1.121 44 S HN 0.660 nan 8.310 nan 0.000 0.517 45 P HA 0.130 nan 4.420 nan 0.000 0.259 45 P C -0.521 176.770 177.300 -0.016 0.000 1.233 45 P CA -0.023 63.070 63.100 -0.012 0.000 0.827 45 P CB 0.168 31.856 31.700 -0.021 0.000 1.154 46 N N 1.018 119.715 118.700 -0.006 0.000 2.422 46 N HA 0.109 4.849 4.740 -0.000 0.000 0.264 46 N C 0.397 175.903 175.510 -0.008 0.000 1.063 46 N CA -0.426 52.620 53.050 -0.007 0.000 0.959 46 N CB 0.554 39.051 38.487 0.017 0.000 1.087 46 N HN -0.074 nan 8.380 nan 0.000 0.483 47 N N 0.384 119.076 118.700 -0.013 0.000 2.216 47 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 47 N C -0.441 175.041 175.510 -0.046 0.000 1.017 47 N CA 0.976 54.005 53.050 -0.036 0.000 0.861 47 N CB 0.435 38.888 38.487 -0.056 0.000 0.986 47 N HN 0.412 nan 8.380 nan 0.000 0.428 48 T N -0.626 113.918 114.554 -0.018 0.000 3.105 48 T HA 0.693 5.043 4.350 -0.000 0.000 0.321 48 T C -1.640 173.119 174.700 0.098 0.000 1.135 48 T CA -0.789 61.316 62.100 0.008 0.000 1.053 48 T CB 1.967 70.687 68.868 -0.247 0.000 1.133 48 T HN 0.059 nan 8.240 nan 0.000 0.463 49 A N 3.201 126.089 122.820 0.114 0.000 2.374 49 A HA 0.820 5.139 4.320 -0.000 0.000 0.305 49 A C -1.662 175.965 177.584 0.072 0.000 1.053 49 A CA -0.606 51.455 52.037 0.040 0.000 0.726 49 A CB 0.878 19.930 19.000 0.087 0.000 1.229 49 A HN 0.569 nan 8.150 nan 0.000 0.431 50 L N 2.339 123.518 121.223 -0.074 0.000 2.333 50 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 50 L C -0.502 176.297 176.870 -0.119 0.000 1.004 50 L CA -0.421 54.294 54.840 -0.209 0.000 0.820 50 L CB 1.081 42.800 42.059 -0.567 0.000 1.247 50 L HN 0.843 nan 8.230 nan 0.000 0.416 51 N N 3.316 122.003 118.700 -0.021 0.000 2.238 51 N HA 0.688 5.428 4.740 -0.000 0.000 0.302 51 N C -1.291 174.215 175.510 -0.007 0.000 1.072 51 N CA -0.597 52.474 53.050 0.035 0.000 0.792 51 N CB 2.318 40.857 38.487 0.086 0.000 1.425 51 N HN 0.229 nan 8.380 nan 0.000 0.478 52 L N 2.248 123.450 121.223 -0.034 0.000 2.280 52 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 52 L C -1.070 175.753 176.870 -0.078 0.000 1.023 52 L CA -0.277 54.532 54.840 -0.051 0.000 0.819 52 L CB 0.835 42.826 42.059 -0.112 0.000 1.212 52 L HN 0.427 nan 8.230 nan 0.000 0.420 53 L N 1.926 123.082 121.223 -0.111 0.000 2.334 53 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 53 L C 0.601 177.439 176.870 -0.054 0.000 1.014 53 L CA -0.535 54.218 54.840 -0.144 0.000 0.815 53 L CB 2.001 43.901 42.059 -0.265 0.000 1.268 53 L HN 0.662 nan 8.230 nan 0.000 0.428 54 S N -0.044 115.646 115.700 -0.016 0.000 2.634 54 S HA 0.117 4.587 4.470 -0.000 0.000 0.261 54 S C 0.786 175.383 174.600 -0.005 0.000 1.271 54 S CA -0.343 57.866 58.200 0.015 0.000 0.985 54 S CB 0.958 64.185 63.200 0.045 0.000 0.968 54 S HN 0.791 nan 8.310 nan 0.000 0.568 55 E N 0.034 120.238 120.200 0.006 0.000 2.472 55 E HA -0.083 4.267 4.350 -0.000 0.000 0.200 55 E C 0.675 177.276 176.600 0.001 0.000 1.046 55 E CA 0.408 56.808 56.400 0.000 0.000 0.871 55 E CB -0.138 29.566 29.700 0.008 0.000 0.806 55 E HN 0.582 nan 8.360 nan 0.000 0.533 56 N N -0.638 118.066 118.700 0.007 0.000 2.280 56 N HA 0.032 4.772 4.740 -0.000 0.000 0.192 56 N C 0.766 176.281 175.510 0.008 0.000 1.109 56 N CA 0.794 53.850 53.050 0.010 0.000 0.855 56 N CB 1.291 39.790 38.487 0.019 0.000 0.974 56 N HN 0.306 nan 8.380 nan 0.000 0.482 57 G N 0.477 109.273 108.800 -0.007 0.000 2.176 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 57 G C 0.348 175.257 174.900 0.015 0.000 0.979 57 G CA 0.240 45.330 45.100 -0.015 0.000 0.641 57 G HN 0.568 nan 8.290 nan 0.000 0.530 58 A N -0.335 122.509 122.820 0.039 0.000 2.483 58 A HA 0.551 4.871 4.320 -0.000 0.000 0.238 58 A C 0.051 177.703 177.584 0.114 0.000 1.070 58 A CA 0.090 52.192 52.037 0.108 0.000 0.770 58 A CB 0.166 19.223 19.000 0.095 0.000 1.008 58 A HN 0.701 nan 8.150 nan 0.000 0.497 59 Y N 3.268 123.582 120.300 0.023 0.000 2.636 59 Y HA 0.102 4.652 4.550 -0.000 0.000 0.341 59 Y C 1.103 177.101 175.900 0.164 0.000 1.169 59 Y CA -0.690 57.466 58.100 0.094 0.000 1.498 59 Y CB 0.324 38.853 38.460 0.116 0.000 1.362 59 Y HN 0.598 nan 8.280 nan 0.000 0.494 60 L N 1.897 123.244 121.223 0.206 0.000 1.978 60 L HA -0.191 4.149 4.340 -0.000 0.000 0.218 60 L C 0.387 177.420 176.870 0.270 0.000 1.075 60 L CA 1.639 56.640 54.840 0.267 0.000 0.767 60 L CB -0.725 41.478 42.059 0.239 0.000 0.890 60 L HN 0.470 nan 8.230 nan 0.000 0.434 61 L N -1.813 119.462 121.223 0.087 0.000 2.470 61 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 61 L C -0.984 175.930 176.870 0.073 0.000 0.964 61 L CA -0.530 54.284 54.840 -0.044 0.000 0.839 61 L CB 1.510 43.314 42.059 -0.425 0.000 1.276 61 L HN 0.240 nan 8.230 nan 0.000 0.403 62 H N 5.048 124.120 119.070 0.002 0.000 2.511 62 H HA 0.699 5.255 4.556 0.000 0.000 0.328 62 H C -1.381 173.789 175.328 -0.264 0.000 1.044 62 H CA -0.469 55.596 56.048 0.028 0.000 1.212 62 H CB 1.050 30.927 29.762 0.191 0.000 1.428 62 H HN 0.608 nan 8.280 nan 0.000 0.483 63 I N 4.776 124.933 120.570 -0.688 0.000 2.382 63 I HA 0.540 4.710 4.170 -0.000 0.000 0.286 63 I C -0.592 174.992 176.117 -0.888 0.000 1.002 63 I CA -0.791 59.977 61.300 -0.888 0.000 1.135 63 I CB 1.547 39.196 38.000 -0.585 0.000 1.288 63 I HN 0.717 nan 8.210 nan 0.000 0.448 64 A N 6.737 128.956 122.820 -1.002 0.000 2.343 64 A HA 0.801 5.121 4.320 -0.000 0.000 0.308 64 A C -1.165 176.050 177.584 -0.614 0.000 1.092 64 A CA -0.343 51.315 52.037 -0.632 0.000 0.751 64 A CB 0.613 19.323 19.000 -0.484 0.000 1.203 64 A HN 0.497 nan 8.150 nan 0.000 0.452 65 F N 1.263 121.047 119.950 -0.277 0.000 2.404 65 F HA 0.595 5.122 4.527 -0.000 0.000 0.354 65 F C 0.797 176.506 175.800 -0.151 0.000 1.122 65 F CA -0.230 57.651 58.000 -0.198 0.000 1.080 65 F CB 1.747 40.622 39.000 -0.209 0.000 1.131 65 F HN 0.527 nan 8.300 nan 0.000 0.471 66 R N 3.228 123.731 120.500 0.004 0.000 2.312 66 R HA 0.364 4.704 4.340 -0.000 0.000 0.310 66 R C 0.498 176.806 176.300 0.013 0.000 1.064 66 R CA -0.399 55.696 56.100 -0.009 0.000 0.983 66 R CB 0.692 30.965 30.300 -0.046 0.000 1.139 66 R HN 0.593 nan 8.270 nan 0.000 0.536 67 L N 2.251 123.483 121.223 0.015 0.000 1.976 67 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 67 L C 2.642 179.517 176.870 0.008 0.000 1.071 67 L CA 1.799 56.648 54.840 0.015 0.000 0.746 67 L CB -0.469 41.587 42.059 -0.004 0.000 0.890 67 L HN 0.645 nan 8.230 nan 0.000 0.432 68 Q N 0.140 119.939 119.800 -0.001 0.000 2.152 68 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 68 Q C 1.439 177.438 176.000 -0.002 0.000 0.985 68 Q CA 2.054 57.855 55.803 -0.002 0.000 0.863 68 Q CB -0.683 28.052 28.738 -0.007 0.000 0.904 68 Q HN 0.631 nan 8.270 nan 0.000 0.422 69 E N 0.943 121.140 120.200 -0.005 0.000 2.479 69 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 69 E C -0.144 176.456 176.600 -0.000 0.000 1.049 69 E CA -0.247 56.149 56.400 -0.007 0.000 0.870 69 E CB -0.045 29.644 29.700 -0.019 0.000 0.944 69 E HN 0.344 nan 8.360 nan 0.000 0.492 70 N N 1.251 119.957 118.700 0.010 0.000 2.689 70 N HA -0.191 4.549 4.740 -0.000 0.000 0.263 70 N C -1.369 174.154 175.510 0.022 0.000 0.987 70 N CA 0.502 53.567 53.050 0.025 0.000 0.782 70 N CB -0.848 37.654 38.487 0.026 0.000 0.903 70 N HN -0.041 nan 8.380 nan 0.000 0.547 71 V N 1.135 121.053 119.914 0.007 0.000 3.232 71 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 71 V C 0.028 176.075 176.094 -0.080 0.000 1.311 71 V CA -0.858 61.433 62.300 -0.016 0.000 1.061 71 V CB 2.304 34.112 31.823 -0.025 0.000 1.085 71 V HN 0.112 nan 8.190 nan 0.000 0.447 72 I N 1.266 121.761 120.570 -0.126 0.000 2.466 72 I HA 0.602 4.772 4.170 -0.000 0.000 0.289 72 I C -1.014 174.918 176.117 -0.308 0.000 1.026 72 I CA -0.844 60.236 61.300 -0.368 0.000 1.078 72 I CB 2.070 39.828 38.000 -0.402 0.000 1.249 72 I HN 0.226 nan 8.210 nan 0.000 0.429 73 V N 6.093 125.690 119.914 -0.528 0.000 2.581 73 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 73 V C -0.804 174.890 176.094 -0.666 0.000 1.041 73 V CA -0.573 61.507 62.300 -0.367 0.000 0.907 73 V CB 1.777 33.429 31.823 -0.285 0.000 0.994 73 V HN 0.362 nan 8.190 nan 0.000 0.442 74 F N 3.498 123.326 119.950 -0.204 0.000 2.493 74 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 74 F C 0.269 176.020 175.800 -0.081 0.000 1.126 74 F CA -0.419 57.434 58.000 -0.245 0.000 0.937 74 F CB 1.713 40.580 39.000 -0.221 0.000 1.146 74 F HN 0.472 nan 8.300 nan 0.000 0.442 75 N N 0.240 118.951 118.700 0.019 0.000 3.277 75 N HA 0.652 5.392 4.740 -0.000 0.000 0.278 75 N C -1.567 174.177 175.510 0.390 0.000 1.544 75 N CA -0.500 52.678 53.050 0.214 0.000 0.869 75 N CB 2.317 40.753 38.487 -0.085 0.000 1.584 75 N HN 0.482 nan 8.380 nan 0.000 0.564 76 S N -0.649 115.401 115.700 0.583 0.000 2.656 76 S HA 0.835 5.305 4.470 -0.000 0.000 0.273 76 S C -1.516 173.390 174.600 0.510 0.000 1.168 76 S CA -0.846 57.711 58.200 0.594 0.000 0.817 76 S CB 2.635 66.129 63.200 0.490 0.000 1.146 76 S HN 0.787 nan 8.310 nan 0.000 0.475 77 R N 0.228 120.879 120.500 0.251 0.000 3.964 77 R HA 0.230 4.570 4.340 -0.000 0.000 0.244 77 R C -1.983 174.309 176.300 -0.014 0.000 1.004 77 R CA -0.832 55.263 56.100 -0.007 0.000 1.148 77 R CB 0.333 30.361 30.300 -0.454 0.000 1.234 77 R HN 0.468 nan 8.270 nan 0.000 0.567 78 Q N 2.450 122.240 119.800 -0.016 0.000 2.417 78 Q HA 0.317 4.657 4.340 -0.000 0.000 0.241 78 Q C -2.012 173.960 176.000 -0.047 0.000 1.008 78 Q CA -1.505 54.301 55.803 0.005 0.000 0.901 78 Q CB 0.852 29.594 28.738 0.006 0.000 1.259 78 Q HN 0.481 nan 8.270 nan 0.000 0.489 79 P HA -0.095 nan 4.420 nan 0.000 0.268 79 P C -0.514 176.746 177.300 -0.067 0.000 1.205 79 P CA 0.067 63.151 63.100 -0.026 0.000 0.771 79 P CB 0.335 32.040 31.700 0.008 0.000 0.858 80 N N -0.921 117.719 118.700 -0.099 0.000 2.705 80 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 80 N C -0.241 175.206 175.510 -0.104 0.000 1.008 80 N CA 1.509 54.499 53.050 -0.100 0.000 0.742 80 N CB -1.471 36.981 38.487 -0.059 0.000 0.906 80 N HN 0.712 nan 8.380 nan 0.000 0.541 81 A N -0.260 122.467 122.820 -0.155 0.000 2.587 81 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 81 A C -2.454 175.009 177.584 -0.201 0.000 1.087 81 A CA -1.055 50.903 52.037 -0.133 0.000 0.692 81 A CB 1.846 20.788 19.000 -0.095 0.000 1.291 81 A HN 0.034 nan 8.150 nan 0.000 0.407 82 P HA 0.173 nan 4.420 nan 0.000 0.274 82 P C -0.638 176.602 177.300 -0.100 0.000 1.237 82 P CA -0.194 62.836 63.100 -0.116 0.000 0.793 82 P CB 0.452 32.139 31.700 -0.022 0.000 0.977 83 W N 0.606 121.863 121.300 -0.072 0.000 2.170 83 W HA 0.111 4.771 4.660 -0.000 0.000 0.342 83 W C 0.903 177.413 176.519 -0.015 0.000 1.294 83 W CA -0.560 56.743 57.345 -0.071 0.000 1.246 83 W CB 0.262 29.668 29.460 -0.090 0.000 1.156 83 W HN 0.204 nan 8.180 nan 0.000 0.572 84 L N 1.762 123.228 121.223 0.406 0.000 2.970 84 L HA 0.393 4.733 4.340 -0.000 0.000 0.214 84 L C 0.061 177.048 176.870 0.196 0.000 1.317 84 L CA -1.267 53.719 54.840 0.243 0.000 1.187 84 L CB -0.717 41.479 42.059 0.229 0.000 2.155 84 L HN -0.038 nan 8.230 nan 0.000 0.554 85 V N 1.064 121.070 119.914 0.154 0.000 2.458 85 V HA -0.017 4.103 4.120 -0.000 0.000 0.287 85 V C 0.192 176.373 176.094 0.145 0.000 1.009 85 V CA -0.098 62.271 62.300 0.115 0.000 1.091 85 V CB -0.414 31.456 31.823 0.078 0.000 0.960 85 V HN 0.704 nan 8.190 nan 0.000 0.476 86 E N 5.393 125.654 120.200 0.103 0.000 2.109 86 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 86 E C -0.573 176.097 176.600 0.117 0.000 0.954 86 E CA -0.916 55.548 56.400 0.106 0.000 0.779 86 E CB 1.193 30.887 29.700 -0.010 0.000 1.093 86 E HN 0.581 nan 8.360 nan 0.000 0.401 87 Q N 2.818 122.745 119.800 0.211 0.000 2.396 87 Q HA 0.388 4.728 4.340 -0.000 0.000 0.221 87 Q C 0.018 176.137 176.000 0.199 0.000 1.025 87 Q CA -0.150 55.762 55.803 0.182 0.000 0.946 87 Q CB 1.171 30.044 28.738 0.224 0.000 1.224 87 Q HN 0.749 nan 8.270 nan 0.000 0.539 88 R N -1.657 118.932 120.500 0.149 0.000 2.634 88 R HA 0.607 4.947 4.340 -0.000 0.000 0.263 88 R C -1.500 174.863 176.300 0.104 0.000 1.060 88 R CA -0.712 55.481 56.100 0.155 0.000 0.898 88 R CB 0.440 30.776 30.300 0.061 0.000 1.253 88 R HN 0.257 nan 8.270 nan 0.000 0.461 89 V N 1.669 121.665 119.914 0.137 0.000 2.495 89 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 89 V C 0.016 176.140 176.094 0.050 0.000 1.031 89 V CA -0.645 61.702 62.300 0.078 0.000 0.871 89 V CB 2.117 34.005 31.823 0.109 0.000 0.988 89 V HN 0.878 nan 8.190 nan 0.000 0.432 90 S N 3.758 119.477 115.700 0.032 0.000 2.586 90 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 90 S C 0.071 174.693 174.600 0.037 0.000 1.281 90 S CA -0.438 57.779 58.200 0.028 0.000 1.035 90 S CB 0.385 63.597 63.200 0.020 0.000 0.962 90 S HN 0.939 nan 8.310 nan 0.000 0.512 91 N N 0.530 119.256 118.700 0.043 0.000 2.394 91 N HA -0.143 4.597 4.740 -0.000 0.000 0.288 91 N C 0.444 176.009 175.510 0.092 0.000 1.501 91 N CA 0.320 53.406 53.050 0.060 0.000 0.707 91 N CB -0.693 37.824 38.487 0.051 0.000 0.936 91 N HN 0.325 nan 8.380 nan 0.000 0.475 92 V N 3.028 123.021 119.914 0.131 0.000 2.214 92 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 92 V C 2.487 178.756 176.094 0.293 0.000 1.047 92 V CA 2.437 64.880 62.300 0.238 0.000 0.998 92 V CB -1.187 30.801 31.823 0.275 0.000 0.633 92 V HN 0.898 nan 8.190 nan 0.000 0.446 93 A N 0.132 123.105 122.820 0.255 0.000 1.971 93 A HA -0.370 3.950 4.320 -0.000 0.000 0.222 93 A C 2.023 179.729 177.584 0.203 0.000 1.182 93 A CA 2.650 54.837 52.037 0.251 0.000 0.649 93 A CB -1.197 17.890 19.000 0.143 0.000 0.818 93 A HN 0.747 nan 8.150 nan 0.000 0.458 94 N N -0.868 117.909 118.700 0.129 0.000 2.289 94 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 94 N C 1.509 177.049 175.510 0.051 0.000 1.016 94 N CA 1.088 54.186 53.050 0.081 0.000 0.872 94 N CB -0.072 38.447 38.487 0.054 0.000 0.973 94 N HN 0.540 nan 8.380 nan 0.000 0.433 95 Q N -0.210 119.598 119.800 0.013 0.000 2.331 95 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 95 Q C 0.742 176.606 176.000 -0.226 0.000 0.944 95 Q CA 0.819 56.541 55.803 -0.136 0.000 0.892 95 Q CB -0.142 28.451 28.738 -0.241 0.000 0.983 95 Q HN 0.415 nan 8.270 nan 0.000 0.482 96 F N 0.366 120.377 119.950 0.102 0.000 2.660 96 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 96 F C 0.735 176.575 175.800 0.067 0.000 1.103 96 F CA -0.537 57.517 58.000 0.090 0.000 1.340 96 F CB 0.117 39.170 39.000 0.090 0.000 1.048 96 F HN -0.110 nan 8.300 nan 0.000 0.551 97 I N 0.871 121.544 120.570 0.171 0.000 2.587 97 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 97 I C 1.189 177.368 176.117 0.104 0.000 1.134 97 I CA 0.522 61.896 61.300 0.122 0.000 1.410 97 I CB -0.145 37.904 38.000 0.082 0.000 1.392 97 I HN 0.421 nan 8.210 nan 0.000 0.545 98 G N 3.488 112.348 108.800 0.100 0.000 2.167 98 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.194 98 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.194 98 G C 0.356 175.318 174.900 0.103 0.000 1.027 98 G CA 0.195 45.345 45.100 0.084 0.000 0.717 98 G HN 0.588 nan 8.290 nan 0.000 0.501 99 S N -0.820 114.954 115.700 0.124 0.000 2.500 99 S HA 0.563 5.033 4.470 -0.000 0.000 0.174 99 S C 1.682 176.333 174.600 0.084 0.000 0.857 99 S CA 1.386 59.666 58.200 0.133 0.000 0.905 99 S CB 0.025 63.336 63.200 0.185 0.000 0.819 99 S HN 2.247 nan 8.310 nan 0.000 0.557 100 G N 0.345 109.184 108.800 0.065 0.000 2.638 100 G HA2 0.257 4.217 3.960 -0.000 0.000 0.269 100 G HA3 0.257 4.217 3.960 -0.000 0.000 0.269 100 G C 0.778 175.694 174.900 0.028 0.000 1.141 100 G CA 0.226 45.351 45.100 0.041 0.000 1.081 100 G HN 1.501 nan 8.290 nan 0.000 0.527 101 G N -0.482 108.326 108.800 0.015 0.000 2.155 101 G HA2 0.018 3.978 3.960 -0.000 0.000 0.257 101 G HA3 0.018 3.978 3.960 -0.000 0.000 0.257 101 G C 0.283 175.182 174.900 -0.002 0.000 0.983 101 G CA 1.508 46.608 45.100 0.001 0.000 0.676 101 G HN 2.275 nan 8.290 nan 0.000 0.528 102 K N -2.038 118.368 120.400 0.009 0.000 2.598 102 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 102 K C -0.798 175.821 176.600 0.033 0.000 0.947 102 K CA -0.509 55.780 56.287 0.003 0.000 0.854 102 K CB 1.255 33.768 32.500 0.021 0.000 1.401 102 K HN 1.444 nan 8.250 nan 0.000 0.415 103 A N 2.579 125.388 122.820 -0.019 0.000 2.556 103 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 103 A C -1.182 176.365 177.584 -0.062 0.000 1.091 103 A CA -1.102 50.967 52.037 0.052 0.000 0.704 103 A CB 1.728 20.849 19.000 0.202 0.000 1.300 103 A HN 0.909 nan 8.150 nan 0.000 0.406 104 M N 0.560 120.153 119.600 -0.013 0.000 2.386 104 M HA 0.789 5.269 4.480 -0.000 0.000 0.293 104 M C -1.936 174.313 176.300 -0.086 0.000 1.120 104 M CA -0.661 54.530 55.300 -0.182 0.000 0.909 104 M CB 1.974 34.403 32.600 -0.285 0.000 1.661 104 M HN 0.279 nan 8.290 nan 0.000 0.452 105 V N 2.190 122.057 119.914 -0.078 0.000 2.495 105 V HA 0.688 4.808 4.120 -0.000 0.000 0.298 105 V C -0.293 175.802 176.094 0.001 0.000 1.031 105 V CA -0.287 62.063 62.300 0.083 0.000 0.871 105 V CB 2.053 34.039 31.823 0.272 0.000 0.988 105 V HN 1.014 nan 8.190 nan 0.000 0.432 106 T N 3.773 118.322 114.554 -0.009 0.000 2.841 106 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 106 T C -0.674 173.972 174.700 -0.090 0.000 1.000 106 T CA -0.432 61.576 62.100 -0.153 0.000 0.977 106 T CB 1.832 70.556 68.868 -0.241 0.000 0.979 106 T HN 0.337 nan 8.240 nan 0.000 0.446 107 V N 3.935 123.735 119.914 -0.191 0.000 2.409 107 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 107 V C -0.995 174.989 176.094 -0.183 0.000 1.020 107 V CA -0.823 61.438 62.300 -0.065 0.000 0.848 107 V CB 0.871 32.682 31.823 -0.020 0.000 0.990 107 V HN 0.800 nan 8.190 nan 0.000 0.430 108 F N 2.587 122.524 119.950 -0.021 0.000 2.420 108 F HA 0.416 4.943 4.527 -0.000 0.000 0.342 108 F C 0.497 176.173 175.800 -0.207 0.000 1.113 108 F CA -0.495 57.399 58.000 -0.177 0.000 1.059 108 F CB 1.345 40.111 39.000 -0.391 0.000 1.128 108 F HN 0.402 nan 8.300 nan 0.000 0.475 109 D N 2.882 123.318 120.400 0.060 0.000 2.479 109 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 109 D C 0.267 176.545 176.300 -0.037 0.000 1.131 109 D CA -0.175 53.854 54.000 0.048 0.000 0.916 109 D CB 0.030 40.922 40.800 0.153 0.000 1.022 109 D HN 0.436 nan 8.370 nan 0.000 0.515 110 H N 3.004 122.107 119.070 0.055 0.000 2.842 110 H HA 0.219 4.775 4.556 -0.000 0.000 0.312 110 H C 1.798 177.101 175.328 -0.041 0.000 1.137 110 H CA 0.435 56.494 56.048 0.018 0.000 1.176 110 H CB -0.047 29.723 29.762 0.014 0.000 1.361 110 H HN 0.713 nan 8.280 nan 0.000 0.557 111 G N 2.035 110.843 108.800 0.012 0.000 4.861 111 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.226 111 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.226 111 G C 1.152 176.005 174.900 -0.077 0.000 1.350 111 G CA 0.767 45.851 45.100 -0.027 0.000 1.018 111 G HN 0.572 nan 8.290 nan 0.000 0.712 112 D N 1.182 121.557 120.400 -0.041 0.000 2.363 112 D HA 0.282 4.922 4.640 -0.000 0.000 0.214 112 D C 0.760 177.023 176.300 -0.062 0.000 1.093 112 D CA 0.598 54.567 54.000 -0.052 0.000 0.837 112 D CB 0.437 41.222 40.800 -0.026 0.000 0.948 112 D HN 0.578 nan 8.370 nan 0.000 0.507 113 K N -0.718 119.639 120.400 -0.072 0.000 2.579 113 K HA 0.349 4.669 4.320 -0.000 0.000 0.284 113 K C -1.880 174.689 176.600 -0.052 0.000 0.990 113 K CA -0.742 55.538 56.287 -0.011 0.000 0.880 113 K CB 1.926 34.483 32.500 0.096 0.000 1.488 113 K HN -0.178 nan 8.250 nan 0.000 0.425 114 Y N 1.392 121.834 120.300 0.237 0.000 2.331 114 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 114 Y C -0.291 175.725 175.900 0.194 0.000 0.960 114 Y CA -0.600 57.614 58.100 0.190 0.000 1.130 114 Y CB 2.090 40.694 38.460 0.240 0.000 1.164 114 Y HN 0.390 nan 8.280 nan 0.000 0.458 115 Q N 3.333 123.317 119.800 0.307 0.000 2.314 115 Q HA 0.631 4.971 4.340 -0.000 0.000 0.259 115 Q C -1.676 174.509 176.000 0.308 0.000 0.951 115 Q CA -0.584 55.397 55.803 0.298 0.000 0.909 115 Q CB 1.102 30.050 28.738 0.349 0.000 1.236 115 Q HN 0.560 nan 8.270 nan 0.000 0.444 116 V N 4.769 124.815 119.914 0.220 0.000 2.427 116 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 116 V C -0.422 175.786 176.094 0.190 0.000 1.034 116 V CA -0.587 61.843 62.300 0.216 0.000 0.893 116 V CB 1.727 33.706 31.823 0.260 0.000 0.982 116 V HN 0.618 nan 8.190 nan 0.000 0.452 117 V N 5.718 125.749 119.914 0.196 0.000 2.588 117 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 117 V C -0.478 175.677 176.094 0.102 0.000 1.042 117 V CA -0.595 61.799 62.300 0.156 0.000 0.877 117 V CB 2.099 34.056 31.823 0.225 0.000 0.996 117 V HN 0.581 nan 8.190 nan 0.000 0.425 118 I N 4.652 125.252 120.570 0.050 0.000 2.337 118 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 118 I C 0.785 176.901 176.117 -0.003 0.000 1.041 118 I CA 0.255 61.547 61.300 -0.013 0.000 1.199 118 I CB -0.436 37.452 38.000 -0.188 0.000 1.370 118 I HN 0.942 nan 8.210 nan 0.000 0.470 119 N N 4.436 123.156 118.700 0.033 0.000 2.805 119 N HA -0.274 4.466 4.740 -0.000 0.000 0.199 119 N C 0.618 176.162 175.510 0.056 0.000 0.547 119 N CA 1.772 54.853 53.050 0.053 0.000 1.738 119 N CB -0.493 38.036 38.487 0.070 0.000 1.508 119 N HN 0.684 nan 8.380 nan 0.000 0.380 120 E N 0.938 121.170 120.200 0.053 0.000 2.514 120 E HA 0.152 4.502 4.350 -0.000 0.000 0.215 120 E C -0.197 176.432 176.600 0.048 0.000 0.946 120 E CA -0.040 56.394 56.400 0.057 0.000 1.038 120 E CB 0.754 30.484 29.700 0.050 0.000 1.069 120 E HN 0.209 nan 8.360 nan 0.000 0.503 121 K N 2.006 122.426 120.400 0.033 0.000 2.234 121 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 121 K C -0.635 175.984 176.600 0.031 0.000 1.039 121 K CA 0.001 56.301 56.287 0.022 0.000 0.928 121 K CB 1.129 33.630 32.500 0.002 0.000 1.039 121 K HN -0.208 nan 8.250 nan 0.000 0.470 122 T N 3.000 117.572 114.554 0.031 0.000 2.832 122 T HA 0.083 4.433 4.350 -0.000 0.000 0.296 122 T C 1.187 175.893 174.700 0.010 0.000 0.968 122 T CA -0.564 61.560 62.100 0.039 0.000 1.107 122 T CB 1.115 70.000 68.868 0.029 0.000 0.916 122 T HN 0.551 nan 8.240 nan 0.000 0.517 123 V N 2.437 122.353 119.914 0.005 0.000 3.263 123 V HA 0.581 4.701 4.120 -0.000 0.000 0.248 123 V C 0.536 176.556 176.094 -0.124 0.000 1.145 123 V CA 0.307 62.585 62.300 -0.036 0.000 1.107 123 V CB -0.158 31.671 31.823 0.009 0.000 0.797 123 V HN 0.765 nan 8.190 nan 0.000 0.467 124 I N -0.603 119.876 120.570 -0.153 0.000 2.882 124 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 124 I C -1.251 174.820 176.117 -0.076 0.000 1.462 124 I CA -0.418 60.754 61.300 -0.212 0.000 1.000 124 I CB 2.275 39.938 38.000 -0.562 0.000 1.340 124 I HN -0.100 nan 8.210 nan 0.000 0.462 125 Q N 4.840 124.623 119.800 -0.028 0.000 2.341 125 Q HA 0.149 4.489 4.340 -0.000 0.000 0.325 125 Q C -1.011 175.050 176.000 0.102 0.000 0.920 125 Q CA -0.498 55.342 55.803 0.062 0.000 1.065 125 Q CB 0.043 28.800 28.738 0.031 0.000 1.218 125 Q HN 0.548 nan 8.270 nan 0.000 0.434 126 Y N 1.409 121.691 120.300 -0.030 0.000 3.079 126 Y HA -0.259 4.291 4.550 -0.000 0.000 0.368 126 Y C 0.014 175.971 175.900 0.095 0.000 1.224 126 Y CA 1.087 59.207 58.100 0.033 0.000 1.599 126 Y CB 0.408 38.938 38.460 0.116 0.000 1.098 126 Y HN -0.026 nan 8.280 nan 0.000 0.588 127 T N 8.057 122.352 114.554 -0.431 0.000 2.743 127 T HA 0.214 4.564 4.350 -0.000 0.000 0.293 127 T C -0.298 174.179 174.700 -0.372 0.000 0.945 127 T CA -0.946 60.982 62.100 -0.286 0.000 1.030 127 T CB 0.355 69.088 68.868 -0.226 0.000 0.912 127 T HN 0.423 nan 8.240 nan 0.000 0.483 128 K N 3.601 123.957 120.400 -0.074 0.000 2.430 128 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 128 K C 1.337 177.965 176.600 0.046 0.000 1.063 128 K CA 0.175 56.513 56.287 0.084 0.000 1.071 128 K CB 0.498 33.011 32.500 0.022 0.000 0.899 128 K HN 0.667 nan 8.250 nan 0.000 0.473 129 Q N 1.880 121.759 119.800 0.132 0.000 2.269 129 Q HA 0.073 4.413 4.340 -0.000 0.000 0.201 129 Q C 0.465 176.544 176.000 0.133 0.000 0.946 129 Q CA 0.794 56.662 55.803 0.108 0.000 0.877 129 Q CB 0.297 29.134 28.738 0.165 0.000 0.963 129 Q HN 0.554 nan 8.270 nan 0.000 0.472 130 I N 0.209 120.893 120.570 0.189 0.000 2.545 130 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 130 I C -0.500 175.710 176.117 0.156 0.000 1.040 130 I CA -0.614 60.782 61.300 0.160 0.000 1.068 130 I CB 2.413 40.524 38.000 0.185 0.000 1.251 130 I HN -0.154 nan 8.210 nan 0.000 0.424 131 S N 2.239 118.002 115.700 0.104 0.000 2.681 131 S HA 0.972 5.442 4.470 -0.000 0.000 0.299 131 S C 0.017 174.669 174.600 0.087 0.000 1.113 131 S CA -0.352 57.896 58.200 0.080 0.000 1.013 131 S CB 2.094 65.318 63.200 0.041 0.000 1.076 131 S HN 1.055 nan 8.310 nan 0.000 0.534 132 G N 0.605 109.453 108.800 0.079 0.000 2.369 132 G HA2 0.299 4.259 3.960 -0.000 0.000 0.295 132 G HA3 0.299 4.259 3.960 -0.000 0.000 0.295 132 G C -0.891 174.064 174.900 0.093 0.000 1.298 132 G CA -0.383 44.764 45.100 0.078 0.000 0.940 132 G HN 0.902 nan 8.290 nan 0.000 0.536 133 T N -1.533 113.068 114.554 0.078 0.000 2.867 133 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 133 T C 0.189 174.936 174.700 0.078 0.000 1.000 133 T CA -0.213 61.935 62.100 0.079 0.000 1.042 133 T CB 1.676 70.577 68.868 0.055 0.000 0.973 133 T HN 0.678 nan 8.240 nan 0.000 0.465 134 T N 2.766 117.372 114.554 0.086 0.000 2.761 134 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 134 T C 1.312 176.019 174.700 0.011 0.000 0.934 134 T CA -0.394 61.736 62.100 0.050 0.000 1.091 134 T CB 0.663 69.560 68.868 0.048 0.000 0.896 134 T HN 0.861 nan 8.240 nan 0.000 0.515 135 S N 1.261 116.955 115.700 -0.010 0.000 2.540 135 S HA 0.320 4.790 4.470 -0.000 0.000 0.222 135 S C 0.580 175.144 174.600 -0.060 0.000 1.008 135 S CA -0.400 57.785 58.200 -0.025 0.000 0.939 135 S CB 0.251 63.444 63.200 -0.011 0.000 0.865 135 S HN 0.719 nan 8.310 nan 0.000 0.499 136 S N 0.565 116.219 115.700 -0.075 0.000 2.552 136 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 136 S C -1.458 173.086 174.600 -0.094 0.000 1.150 136 S CA -1.103 57.035 58.200 -0.103 0.000 0.849 136 S CB 1.035 64.185 63.200 -0.084 0.000 1.113 136 S HN 0.301 nan 8.310 nan 0.000 0.458 137 L N 1.606 122.778 121.223 -0.086 0.000 2.388 137 L HA 0.880 5.220 4.340 -0.000 0.000 0.264 137 L C -0.420 176.459 176.870 0.014 0.000 0.998 137 L CA -0.865 53.970 54.840 -0.009 0.000 0.817 137 L CB 2.469 44.576 42.059 0.080 0.000 1.338 137 L HN 0.969 nan 8.230 nan 0.000 0.414 138 S N 0.258 115.978 115.700 0.033 0.000 2.536 138 S HA 0.619 5.089 4.470 -0.000 0.000 0.287 138 S C -1.407 173.268 174.600 0.126 0.000 1.101 138 S CA -0.681 57.556 58.200 0.063 0.000 0.950 138 S CB 2.010 65.226 63.200 0.026 0.000 1.056 138 S HN 0.532 nan 8.310 nan 0.000 0.481 139 Y N 2.600 122.894 120.300 -0.010 0.000 2.447 139 Y HA 0.489 5.039 4.550 0.000 0.000 0.325 139 Y C -1.044 174.861 175.900 0.007 0.000 0.976 139 Y CA -1.650 56.434 58.100 -0.027 0.000 1.280 139 Y CB 0.259 38.712 38.460 -0.012 0.000 1.104 139 Y HN 0.879 nan 8.280 nan 0.000 0.486 140 N N 3.396 122.095 118.700 -0.001 0.000 2.456 140 N HA 0.671 5.411 4.740 -0.000 0.000 0.296 140 N C -0.973 174.437 175.510 -0.166 0.000 1.102 140 N CA -0.582 52.403 53.050 -0.109 0.000 0.924 140 N CB 1.511 40.024 38.487 0.044 0.000 1.186 140 N HN 0.435 nan 8.380 nan 0.000 0.492 141 S N -0.191 115.382 115.700 -0.212 0.000 2.661 141 S HA 0.435 4.904 4.470 -0.000 0.000 0.285 141 S C -0.726 173.822 174.600 -0.088 0.000 1.138 141 S CA -0.719 57.388 58.200 -0.156 0.000 0.855 141 S CB 2.059 65.117 63.200 -0.237 0.000 1.136 141 S HN 0.348 nan 8.310 nan 0.000 0.484 142 T N 2.183 116.701 114.554 -0.061 0.000 2.767 142 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 142 T C -0.105 174.567 174.700 -0.047 0.000 0.973 142 T CA -0.388 61.687 62.100 -0.042 0.000 0.996 142 T CB 0.690 69.540 68.868 -0.029 0.000 0.927 142 T HN 0.639 nan 8.240 nan 0.000 0.456 143 E N 2.467 122.642 120.200 -0.042 0.000 3.434 143 E HA -0.150 4.200 4.350 -0.000 0.000 0.248 143 E C 1.295 177.876 176.600 -0.032 0.000 0.895 143 E CA 1.007 57.384 56.400 -0.038 0.000 0.953 143 E CB -0.426 29.257 29.700 -0.028 0.000 0.893 143 E HN 1.056 nan 8.360 nan 0.000 0.570 144 G N 3.654 112.434 108.800 -0.033 0.000 2.200 144 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.268 144 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.268 144 G C 0.614 175.498 174.900 -0.026 0.000 0.986 144 G CA 1.063 46.148 45.100 -0.025 0.000 0.677 144 G HN 0.846 nan 8.290 nan 0.000 0.532 145 T N -2.859 111.675 114.554 -0.034 0.000 3.355 145 T HA 0.637 4.987 4.350 -0.000 0.000 0.276 145 T C 0.338 175.005 174.700 -0.055 0.000 1.003 145 T CA 0.696 62.773 62.100 -0.039 0.000 0.943 145 T CB 0.915 69.762 68.868 -0.035 0.000 1.158 145 T HN 0.625 nan 8.240 nan 0.000 0.513 146 S N 1.297 116.967 115.700 -0.050 0.000 2.584 146 S HA 0.450 4.920 4.470 -0.000 0.000 0.273 146 S C 1.425 175.957 174.600 -0.113 0.000 1.311 146 S CA -0.905 57.257 58.200 -0.064 0.000 1.034 146 S CB 0.125 63.338 63.200 0.022 0.000 0.939 146 S HN 0.589 nan 8.310 nan 0.000 0.513 147 I N 0.943 121.346 120.570 -0.279 0.000 3.428 147 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 147 I C -0.679 175.303 176.117 -0.225 0.000 1.287 147 I CA 0.161 61.237 61.300 -0.373 0.000 1.396 147 I CB -0.055 37.552 38.000 -0.655 0.000 1.062 147 I HN 0.239 nan 8.210 nan 0.000 0.471 148 F N 1.547 121.409 119.950 -0.147 0.000 2.575 148 F HA 0.512 5.039 4.527 0.000 0.000 0.330 148 F C 0.981 176.773 175.800 -0.013 0.000 1.056 148 F CA -2.182 55.735 58.000 -0.138 0.000 0.964 148 F CB 1.317 40.173 39.000 -0.241 0.000 1.258 148 F HN -0.058 nan 8.300 nan 0.000 0.484 149 S N -1.039 114.772 115.700 0.186 0.000 2.572 149 S HA 0.056 4.526 4.470 -0.000 0.000 0.267 149 S C 1.223 175.955 174.600 0.221 0.000 1.361 149 S CA 0.123 58.400 58.200 0.129 0.000 1.009 149 S CB 0.312 63.546 63.200 0.056 0.000 0.888 149 S HN 0.781 nan 8.310 nan 0.000 0.553 150 T N -1.814 112.838 114.554 0.163 0.000 2.881 150 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 150 T C 0.540 175.394 174.700 0.256 0.000 1.068 150 T CA 0.672 62.880 62.100 0.180 0.000 1.131 150 T CB -0.496 68.423 68.868 0.085 0.000 0.871 150 T HN 0.445 nan 8.240 nan 0.000 0.479 151 V N 1.817 121.843 119.914 0.187 0.000 2.409 151 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 151 V C -0.391 175.766 176.094 0.104 0.000 1.020 151 V CA -1.028 61.374 62.300 0.171 0.000 0.848 151 V CB 1.866 33.750 31.823 0.100 0.000 0.990 151 V HN 0.185 nan 8.190 nan 0.000 0.430 152 V N 4.643 124.602 119.914 0.075 0.000 2.435 152 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 152 V C 0.250 176.389 176.094 0.075 0.000 1.030 152 V CA -0.605 61.662 62.300 -0.055 0.000 0.881 152 V CB 1.773 33.388 31.823 -0.346 0.000 0.983 152 V HN 0.866 nan 8.190 nan 0.000 0.445 153 E N 2.910 123.177 120.200 0.111 0.000 2.301 153 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 153 E C -0.355 176.386 176.600 0.236 0.000 1.030 153 E CA -0.327 56.172 56.400 0.165 0.000 0.852 153 E CB 1.881 31.658 29.700 0.128 0.000 1.060 153 E HN 0.755 nan 8.360 nan 0.000 0.401 154 A N 2.608 125.543 122.820 0.192 0.000 2.353 154 A HA 0.476 4.796 4.320 -0.000 0.000 0.299 154 A C -0.943 176.691 177.584 0.083 0.000 1.089 154 A CA -0.609 51.474 52.037 0.077 0.000 0.736 154 A CB 1.186 20.207 19.000 0.035 0.000 1.195 154 A HN 0.330 nan 8.150 nan 0.000 0.447 155 V N 2.646 122.543 119.914 -0.027 0.000 2.448 155 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 155 V C 0.340 176.235 176.094 -0.332 0.000 1.025 155 V CA -0.115 62.093 62.300 -0.153 0.000 0.859 155 V CB 1.891 33.654 31.823 -0.099 0.000 0.988 155 V HN 1.065 nan 8.190 nan 0.000 0.431 156 T N 1.629 115.989 114.554 -0.324 0.000 2.855 156 T HA 0.717 5.067 4.350 -0.000 0.000 0.281 156 T C -1.140 173.305 174.700 -0.425 0.000 1.007 156 T CA -0.571 61.365 62.100 -0.273 0.000 1.009 156 T CB 1.251 70.095 68.868 -0.041 0.000 0.983 156 T HN 0.348 nan 8.240 nan 0.000 0.455 157 Y N 1.866 122.151 120.300 -0.026 0.000 2.388 157 Y HA 0.532 5.082 4.550 -0.000 0.000 0.328 157 Y C 0.922 176.825 175.900 0.006 0.000 0.963 157 Y CA -0.781 57.314 58.100 -0.007 0.000 1.240 157 Y CB 1.533 39.984 38.460 -0.014 0.000 1.118 157 Y HN 1.017 nan 8.280 nan 0.000 0.484 158 T N -1.609 113.018 114.554 0.123 0.000 2.924 158 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 158 T C 0.750 175.501 174.700 0.084 0.000 1.045 158 T CA -0.458 61.697 62.100 0.092 0.000 1.015 158 T CB 1.799 70.704 68.868 0.062 0.000 1.103 158 T HN 1.063 nan 8.240 nan 0.000 0.496 159 G N 0.372 109.215 108.800 0.072 0.000 2.141 159 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 159 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 159 G C 0.477 175.415 174.900 0.063 0.000 0.984 159 G CA 0.295 45.431 45.100 0.060 0.000 0.660 159 G HN 0.786 nan 8.290 nan 0.000 0.525 160 L N 0.456 121.724 121.223 0.076 0.000 1.899 160 L HA 0.333 4.673 4.340 -0.000 0.000 0.220 160 L C 2.569 179.475 176.870 0.059 0.000 1.091 160 L CA 1.459 56.342 54.840 0.072 0.000 0.781 160 L CB -1.120 40.992 42.059 0.089 0.000 0.886 160 L HN 0.494 nan 8.230 nan 0.000 0.430 161 A N 0.000 122.857 122.820 0.062 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.067 52.037 0.051 0.000 0.836 161 A CB 0.000 19.033 19.000 0.055 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486